CID 135411051

Chembl2058325

Structural Information

Molecular Formula
C34H44N4O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)NC(=C5C=NC6CCC6)O
InChI
InChI=1S/C34H44N4O8S/c1-21(2)18-38(47(42,43)24-11-12-28-26(16-24)27(32(40)36-28)17-35-23-9-6-10-23)19-30(39)29(15-22-7-4-3-5-8-22)37-34(41)46-31-20-45-33-25(31)13-14-44-33/h3-5,7-8,11-12,16-17,21,23,25,29-31,33,36,39-40H,6,9-10,13-15,18-20H2,1-2H3,(H,37,41)/t25-,29-,30+,31-,33+/m0/s1
InChIKey
DKUUVGREANCKQF-ZLJSHSKUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(cyclobutyliminomethyl)-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.28796 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29524 248.5
[M+Na]+ 691.27718 240.7
[M-H]- 667.28068 259.1
[M+NH4]+ 686.32178 242.3
[M+K]+ 707.25112 247.3
[M+H-H2O]+ 651.28522 236.9
[M+HCOO]- 713.28616 253.2
[M+CH3COO]- 727.30181 273.3
[M+Na-2H]- 689.26263 242.7
[M]+ 668.28741 260.5
[M]- 668.28851 260.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.